caa a22 4500 463240081 CHVBK 20180405153310.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s10947-007-0096-7 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0096-7 Electron diffraction and quantum-chemical studies of the conformational properties of the 1,3-benzenedisulfochloride molecule [Elektronische Daten] [V. Petrova, V. Petrov, G. Girichev, H. Oberhammer, S. Ivanov] A combined electron diffraction (T = 394(5) K) and quantum-chemical (MP2/6-31G**) study has been performed to investigate the molecular structure of 1,3-benzenedisulfochloride (1,3-BDSC). The 1,3-BDSC molecule was found to exist as the trans (I) and cis (II) stable conformers where the planes containing S-Cl bonds are perpendicular to the plane of the benzene ring. The energy of conformer I is 0.13 kJ/mol lower than that of conformer II. The mutual effect of the sulfochloride groups was found to be absent, which is evident from the coincident bond lengths and angles in the two conformers. The main structural parameters of the conformers are r h1(C-H)av = 1.103(4) Å, r h1(C-C)av = 1.401(3) Å, r h1(C-S) = 1.767(4) Å, r h1(S=O) = 1.422(3) Å, r h1(S-Cl) = 2.048(4) Å, ∠Cl-S-O = 106.6(2)°, ∠C-S-Cl = 100.4(5)°, ∠ O-S-O = 123.2(5)°. Springer Science+Business Media, Inc., 2007 molecular structure of 1,3-benzenedisulfochloride nationallicence conformers nationallicence gas-phase electron diffraction nationallicence quantum chemistry nationallicence mass spectrometry nationallicence Petrova V. Ivanovo State Chemical and Engineering University, Ivanovo aut Petrov V. Ivanovo State University, Ivanovo aut Girichev G. Ivanovo State Chemical and Engineering University, Ivanovo aut Oberhammer H. Institute of Physical and Theoretical Chemistry, Tubingen University, Germany aut Ivanov S. Ivanovo State University, Ivanovo aut Journal of Structural Chemistry Springer US 48/4(2007-07-01), 634-641 0022-4766 48:4<634 2007 48 10947 https://doi.org/10.1007/s10947-007-0096-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0096-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Petrova V. Ivanovo State Chemical and Engineering University, Ivanovo aut NATIONALLICENCE 700 1- Petrov V. Ivanovo State University, Ivanovo aut NATIONALLICENCE 700 1- Girichev G. Ivanovo State Chemical and Engineering University, Ivanovo aut NATIONALLICENCE 700 1- Oberhammer H. Institute of Physical and Theoretical Chemistry, Tubingen University, Germany aut NATIONALLICENCE 700 1- Ivanov S. Ivanovo State University, Ivanovo aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/4(2007-07-01), 634-641 0022-4766 48:4<634 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 458141186 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer